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179055-21-1 molecular structure
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1-methyl-4-(tributylstannyl)-1H-pyrazole

ChemBase ID: 142958
Molecular Formular: C16H32N2Sn
Molecular Mass: 371.13968
Monoisotopic Mass: 372.15874303
SMILES and InChIs

SMILES:
CCCC[Sn](CCCC)(CCCC)c1cnn(c1)C
Canonical SMILES:
CCCC[Sn](c1cnn(c1)C)(CCCC)CCCC
InChI:
InChI=1S/C4H5N2.3C4H9.Sn/c1-6-4-2-3-5-6;3*1-3-4-2;/h3-4H,1H3;3*1,3-4H2,2H3;
InChIKey:
LNECVNPGDBLIEM-UHFFFAOYSA-N

Cite this record

CBID:142958 http://www.chembase.cn/molecule-142958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(tributylstannyl)-1H-pyrazole
IUPAC Traditional name
1-methyl-4-(tributylstannyl)pyrazole
Synonyms
(1-Methyl-1H-pyrazol-4-yl)tributylstannane
1-Methyl-4-(tributylstannyl)-1H-pyrazole
(1-甲基-1H-吡唑-4-基)三丁基锡烷
1-甲基-4-(三丁基锡基)-1H-吡唑
CAS Number
179055-21-1
MDL Number
MFCD15143648
PubChem SID
162237184
PubChem CID
10571238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
707813 external link Add to cart Please log in.
Data Source Data ID
PubChem 10571238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4045455  LogD (pH = 7.4) 3.4047968 
Log P 3.4048  Molar Refractivity 92.7934 cm3
Polarizability 36.33726 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
126-128 °C expand Show data source
Flash Point
149 °C expand Show data source
300.2 °F expand Show data source
Density
1.135 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.563 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2788 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
21-25-36/38-48/23/25-50/53 expand Show data source
Safety Statements
35-36/37/39-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H312-H315-H319-H372-H410 expand Show data source
GHS Precautionary statements
P273-P280-P301 + P310-P305 + P351 + P338-P314-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2788 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C16H32N2Sn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 707813 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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